1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid

C14H16FNO3S — CID 102775403

IUPAC1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)CSc2ccc(F)cc2)C1C(=O)O
InChIInChI=1S/C14H16FNO3S/c1-9-6-7-16(13(9)14(18)19)12(17)8-20-11-4-2-10(15)3-5-11/h2-5,9,13H,6-8H2,1H3,(H,18,19)
InChIKeyLMNPMFKWCACCEJ-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid

1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102775403) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102775403
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)CSc2ccc(F)cc2)C1C(=O)O
InChIInChI=1S/C14H16FNO3S/c1-9-6-7-16(13(9)14(18)19)12(17)8-20-11-4-2-10(15)3-5-11/h2-5,9,13H,6-8H2,1H3,(H,18,19)
InChIKeyLMNPMFKWCACCEJ-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102775403) is 1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(=O)CSc2ccc(F)cc2)C1C(=O)O.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is LMNPMFKWCACCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-9-6-7-16(13(9)14(18)19)12(17)8-20-11-4-2-10(15)3-5-11/h2-5,9,13H,6-8H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).